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MMsINC code: MMs01183196

Type: Neutral
Formula: C₁₃H₁₆NO₃S₂-

SMILES:

S1CC(=O)N(C(CC(C)C)C(=O)[O-])C1c1sccc1

InChI:

InChI=1/C13H17NO3S2/c1-8(2)6-9(13(16)17)14-11(15)7-19-12(14)10-4-3-5-18-10/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,17)/p-1/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9988 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -4.06885	SlogP: 1.5822	Reactive groups: 0

Topological Properties
Globularity: 0.229807	Sterimol/B1: 2.30337	Sterimol/B2: 3.84956	Sterimol/B3: 5.89841
Sterimol/B4: 7.07752	Sterimol/L: 13.0805

Surface and Volume Properties
Accessible surface: 482.237	Positive charged surface: 245.98	Negative charged surface: 236.257	Volume: 272.75
Hydrophobic surface: 308.732	Hydrophilic surface: 173.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01183197
COMGENEX-ZINC06688281